Gaussian 09 GINC-KIMIK2023 CBGUSER 000280907 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.142 0 1 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20392.inp" -scrdir="/scratch/" chk=000280907.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 7 8 8 8 9 10 10 10 6 7 9 6 9 11 5 6 7 8 12 13 14 15 10 16 17 18 1.8074 1.7389 1.2017 1.3931 1.4393 1.0245 1.4234 1.3175 1.3667 1.4813 1.074 1.0969 1.1038 1.1038 1.5033 1.0984 1.1043 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 6 6 9 5 4 4 7 1 1 3 1 1 5 5 5 5 13 13 14 2 2 3 9 9 9 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 9 11 11 6 7 8 8 3 4 4 5 12 12 13 14 15 14 15 15 3 10 10 16 17 18 17 18 18 89.5888 125.4891 116.0067 118.5042 111.6517 115.5594 117.1371 127.3036 117.3164 112.6325 130.0512 110.5677 121.2092 128.2231 112.6804 110.8798 110.8882 108.1077 108.1077 105.8901 122.8474 125.2976 111.855 112.7386 109.5545 112.7334 106.6487 108.1639 106.6489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 7 7 6 6 9 9 11 11 6 6 11 11 6 6 5 5 4 4 8 8 4 4 4 7 7 7 2 2 2 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 7 7 6 6 6 6 9 9 9 9 5 5 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 3 4 5 12 1 4 1 4 2 10 2 10 7 8 1 3 1 12 1 12 13 14 15 13 14 15 16 17 18 16 17 18 -179.9944 0.0002 -0.003 179.9979 -179.9277 0.0788 0.0693 -179.9242 0.0689 -179.9352 -179.9281 0.0678 -0.0052 179.9907 0.0026 179.9963 0.0052 -179.9957 -179.9901 0.0089 179.7772 -58.8944 58.4427 -0.2276 121.1009 -121.562 118.5847 -0.0041 -118.59 -61.4111 -179.9999 61.4142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3027 LenP2D= 10379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.00902 0.01014 0.01172 0.01359 0.01478 0.01667 0.01711 0.01783 0.02014 0.02192 0.07177 0.07343 0.07486 0.07540 0.12850 0.15995 0.16000 0.16000 0.16000 0.16000 0.16023 0.16153 0.18374 0.21986 0.24635 0.24922 0.25000 0.25075 0.25350 0.28333 0.31259 0.32088 0.33232 0.33267 0.33302 0.33864 0.33882 0.34066 0.34659 0.36831 0.39075 0.43185 0.43704 0.48799 0.50064 0.59378 0.96605 RFO step: Lambda=-7.55822521D-06. 1 2 3 0.00223083 0.00000456 0.00000000 0.00000238 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.53553 3.40618 2.36688 2.64066 2.68866 1.93208 2.66606 2.48153 2.61738 2.84477 2.05524 2.08317 2.08757 2.08753 2.89329 2.09013 2.07664 2.09013 1.49964 2.23335 2.02579 2.02404 1.96115 2.01337 2.06837 2.20144 2.05187 1.99628 2.23503 1.95434 2.08913 2.23972 1.94332 1.92507 1.92497 1.89860 1.89873 1.87140 2.16331 2.16520 1.95467 1.94091 1.89476 1.94090 1.89863 1.88920 1.89863 -3.14150 0.00018 -0.00023 3.14137 -3.13982 0.00168 0.00155 -3.14015 -0.00006 -3.14141 -3.14142 0.00041 -0.00011 3.14140 -0.00008 -3.14157 0.00025 -3.14135 -3.14125 0.00033 3.13908 -1.03452 1.02939 -0.00261 2.10698 -2.11230 2.08846 0.00027 -2.08792 -1.05337 -3.14156 1.05343 0.00043 -0.00027 -0.00079 0.00012 -0.00029 -0.00002 0.00008 -0.00056 -0.00033 -0.00011 -0.00013 -0.00004 -0.00001 -0.00001 -0.00022 -0.00009 0.00010 -0.00009 0.00028 -0.00016 -0.00016 0.00032 0.00052 -0.00005 0.00017 -0.00013 -0.00032 -0.00061 0.00093 -0.00015 -0.00017 0.00032 0.00006 0.00006 0.00007 -0.00006 -0.00006 -0.00009 -0.00006 -0.00031 0.00037 0.00022 -0.00009 0.00021 -0.00011 -0.00012 -0.00011 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00007 -0.00001 0.00006 -0.00006 0.00000 0.00007 0.00118 0.00079 0.00041 -0.00057 -0.00121 0.00013 -0.00088 -0.00066 -0.00046 0.00020 -0.00034 -0.00017 -0.00012 -0.00011 0.00003 -0.00014 -0.00017 -0.00014 -0.00081 -0.00002 -0.00027 0.00029 0.00027 0.00000 0.00039 -0.00039 -0.00056 0.00016 0.00040 0.00038 -0.00091 0.00053 -0.00038 0.00003 0.00004 0.00009 0.00009 0.00016 0.00010 -0.00085 0.00075 0.00000 -0.00055 0.00001 0.00018 0.00019 0.00018 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00006 0.00018 0.00008 -0.00004 0.00020 -0.00010 0.00003 0.00015 -0.00014 -0.00002 0.00010 0.00195 -0.00071 -0.00065 0.00050 -0.00045 -0.00011 0.00036 -0.00079 -0.00036 -0.00021 -0.00018 -0.00003 0.00002 0.00003 -0.00054 -0.00018 0.00036 -0.00018 0.00129 -0.00064 -0.00120 0.00185 0.00213 -0.00028 0.00074 -0.00046 -0.00126 -0.00259 0.00385 -0.00054 -0.00122 0.00176 0.00056 0.00038 0.00042 -0.00031 -0.00034 -0.00078 -0.00022 -0.00117 0.00138 0.00159 -0.00084 0.00154 -0.00105 -0.00030 -0.00105 -0.00026 -0.00042 0.00042 0.00016 -0.00002 0.00017 -0.00006 0.00013 0.00062 -0.00050 0.00066 -0.00047 0.00004 -0.00007 0.00030 0.00012 -0.00037 -0.00008 -0.00025 0.00003 0.00043 0.00066 0.00020 0.00031 0.00054 0.00008 -0.00138 -0.00053 0.00037 -0.00025 0.00060 0.00150 0.00313 0.00008 -0.00024 -0.00007 -0.00166 0.00001 -0.00052 -0.00145 -0.00083 -0.00001 -0.00052 -0.00021 -0.00010 -0.00009 -0.00051 -0.00032 0.00020 -0.00032 0.00048 -0.00066 -0.00148 0.00214 0.00240 -0.00028 0.00113 -0.00084 -0.00182 -0.00243 0.00424 -0.00017 -0.00213 0.00229 0.00018 0.00042 0.00046 -0.00022 -0.00025 -0.00062 -0.00012 -0.00202 0.00214 0.00159 -0.00138 0.00154 -0.00086 -0.00012 -0.00087 -0.00025 -0.00039 0.00039 0.00015 0.00000 0.00017 -0.00004 0.00013 0.00059 -0.00049 0.00063 -0.00046 0.00003 -0.00005 0.00028 0.00012 -0.00034 -0.00007 -0.00025 0.00002 0.00049 0.00060 0.00038 0.00039 0.00051 0.00028 -0.00148 -0.00050 0.00052 -0.00040 0.00058 0.00160 3.53866 3.40627 2.36663 2.64060 2.68700 1.93209 2.66555 2.48008 2.61655 2.84476 2.05472 2.08296 2.08748 2.08744 2.89278 2.08982 2.07684 2.08981 1.50012 2.23269 2.02432 2.02618 1.96354 2.01309 2.06950 2.20059 2.05006 1.99385 2.23927 1.95417 2.08701 2.24201 1.94350 1.92549 1.92543 1.89837 1.89848 1.87078 2.16319 2.16318 1.95681 1.94251 1.89338 1.94244 1.89776 1.88908 1.89776 3.14144 -0.00021 0.00016 3.14152 -3.13982 0.00184 0.00151 -3.14002 0.00053 3.14128 -3.14079 -0.00004 -0.00008 3.14134 0.00021 -3.14145 -0.00009 -3.14142 -3.14150 0.00036 3.13957 -1.03391 1.02977 -0.00222 2.10748 -2.11202 2.08698 -0.00023 -2.08741 -1.05377 -3.14098 1.05503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000926 0.000225 0.008257 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.025026e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 7 8 8 8 9 10 10 10 6 7 9 6 9 11 5 6 7 8 12 13 14 15 10 16 17 18 1.8709 1.8025 1.2525 1.3974 1.4228 1.0224 1.4108 1.3132 1.3851 1.5054 1.0876 1.1024 1.1047 1.1047 1.5311 1.1061 1.0989 1.106 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 6 6 9 5 4 4 7 1 1 3 1 1 5 5 5 5 13 13 14 2 2 3 9 9 9 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 9 11 11 6 7 8 8 3 4 4 5 12 12 13 14 15 14 15 15 3 10 10 16 17 18 17 18 18 85.923 127.9616 116.0695 115.9689 112.3654 115.3577 118.5092 126.1332 117.5637 114.3786 128.0577 111.9754 119.6984 128.3262 111.3443 110.2984 110.2929 108.7815 108.7894 107.2234 123.9487 124.0568 111.9946 111.2061 108.5618 111.2054 108.7832 108.243 108.7837 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 7 7 6 6 9 9 11 11 6 6 11 11 6 6 5 5 4 4 8 8 4 4 4 7 7 7 2 2 2 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 6 6 7 7 6 6 6 6 9 9 9 9 5 5 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 3 4 5 12 1 4 1 4 2 10 2 10 7 8 1 3 1 12 1 12 13 14 15 13 14 15 16 17 18 16 17 180.0051 0.0102 -0.0131 179.9873 -179.8982 0.096 0.0885 -179.9173 -0.0033 180.0103 -179.99 0.0236 -0.0063 179.9888 -0.0045 -179.9988 0.0143 -179.9861 -179.9804 0.0192 179.8561 -59.2735 58.9795 -0.1494 120.721 -121.0259 119.6598 0.0154 -119.6292 -60.3539 -179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.690745 0.000000 2.741949 2.322040 0.000000 2.614404 2.927542 2.457295 0.000000 2.561535 4.342624 3.634687 1.423356 0.000000 1.807413 2.902505 1.393069 1.317463 2.268353 0.000000 1.738936 5.174321 3.845209 2.360556 1.366657 2.499104 0.000000 4.017791 5.087803 4.915171 2.478583 1.481252 3.626013 2.552555 0.000000 4.131303 1.201707 1.439272 3.080723 4.469174 2.517965 5.001102 5.500576 0.000000 5.127819 2.406635 2.437716 4.541377 5.893617 3.779098 6.269683 6.988696 1.503339 0.000000 2.758157 3.209999 1.024506 3.310332 4.303143 2.059574 4.212795 5.685550 2.128024 2.536585 0.000000 2.472415 6.244159 4.872754 3.394849 2.199440 3.555335 1.073999 2.947900 6.066744 7.307440 5.148959 0.000000 4.418284 6.153701 5.779156 3.422365 2.156445 4.423981 2.733480 1.096887 6.494902 7.963712 6.456682 2.704538 0.000000 4.594836 5.025682 5.158674 2.772765 2.139599 3.982273 3.272489 1.103781 5.569146 7.056853 5.992075 3.712243 1.781597 0.000000 4.595982 5.021680 5.156038 2.769725 2.139711 3.980515 3.274947 1.103793 5.565369 7.052647 5.989922 3.716315 1.781606 1.761771 0.000000 5.237085 3.132896 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0.00404 0.00080 0.02844 -0.05494 0.08568 -0.01710 -0.06069 0.03423 -0.02902 0.08430 0.05743 -0.00901 -0.10351 -0.00405 0.02976 0.00601 0.03846 0.03591 -0.00677 -0.14664 -0.01687 -0.21679 0.20228 0.15768 -0.16719 -1.01464 0.03284 -0.34657 -1.15397 -0.28062 0.09963 0.09115 -1.70782 -0.41559 -0.13427 -0.13937 0.32417 -0.38646 -0.19600 0.25058 0.42893 -0.08322 -0.25118 -0.16498 -0.10079 -0.16654 0.24717 0.25853 -0.25803 0.13162 -0.08923 -0.13225 0.22913 0.18669 -0.01538 -0.46980 -0.16854 -0.02315 -0.22231 0.12038 0.14573 0.32007 -0.11320 0.42519 -0.16417 -0.28514 -0.14700 -0.26834 0.25569 -0.26090 -0.71886 -0.55283 0.12209 0.02506 1.01273 0.75837 -0.35746 -1.92587 0.26036 -0.33464 -0.94385 0.59071 -0.21094 0.52589 0.10871 0.39108 -0.09890 -0.11492 0.01628 -0.02649 0.00096 -0.05847 -0.05154 -0.08876 -0.04008 -0.13050 -0.01096 -0.00084 0.01009 -0.00432 -0.00723 -0.01188 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74103 1.22737 0.97732 1.00782 1.08805 0.81435 1.79130 1.79904 1.80706 0.21122 0.20989 0.20944 0.61747 0.71863 0.81110 0.30780 0.53330 0.86722 1.13246 0.85920 0.97925 0.82909 1.32879 1.08779 0.99047 0.39852 0.19121 0.34564 1.15917 0.83113 0.82613 0.72578 0.95189 0.98744 1.17778 0.08690 0.13643 0.48389 1.15975 0.83033 0.88607 0.75173 0.94105 1.08860 0.89631 -0.00759 0.16847 0.28148 1.17444 0.81415 0.77520 0.26018 0.83374 0.92356 0.80530 -0.13244 -0.07236 0.20882 1.17440 0.81424 0.77313 0.42399 0.86014 0.86252 0.84603 -0.00777 0.19546 0.24480 1.17429 0.81415 0.74883 0.64970 0.91155 0.88338 0.87100 0.24047 0.08886 0.31641 1.17416 0.81432 0.72624 0.71008 0.91437 0.89748 0.93806 0.18672 0.17676 0.22966 1.17453 0.81414 0.79675 0.21468 0.89599 0.85887 0.74188 0.07825 0.05309 0.14592 1.17415 0.81428 0.72477 0.72231 0.88433 0.94251 0.93173 0.16720 0.25684 0.20643 0.49282 0.18275 0.51105 0.19642 0.51224 0.26758 0.50626 0.24778 0.50623 0.24773 0.50709 0.24795 0.50311 0.22878 0.50708 0.24791 0.5977 3.6726 -0.0001 3.7209 -49.1866 -68.7822 -67.5696 9.1091 0.0004 -0.0083 12.6595 -6.9361 -5.7235 9.1091 0.0004 -0.0083 33.9252 -38.5779 0.2564 2.5898 -0.2478 0.0766 15.0630 -18.1702 0.0854 -0.0090 -1743.9887 -676.8950 -84.3545 20.5233 -0.0007 49.0532 0.4024 0.0101 0.4666 -426.7140 -352.4679 -125.1030 0.0558 0.0210 13.4133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.829839 0.000000 2.805809 2.362919 0.000000 2.693132 2.981179 2.437102 0.000000 2.652497 4.378287 3.624324 1.410820 0.000000 1.870924 2.982468 1.397379 1.313170 2.263787 0.000000 1.802474 5.244519 3.864018 2.362735 1.385056 2.503947 0.000000 4.125882 5.133901 4.928841 2.506794 1.505389 3.653668 2.577505 0.000000 4.192757 1.252496 1.422778 3.083337 4.465061 2.534351 5.020157 5.523624 0.000000 5.178858 2.461853 2.449516 4.566269 5.912514 3.809545 6.305355 7.037780 1.531063 0.000000 2.811609 3.230946 1.022415 3.296537 4.310807 2.062454 4.251940 5.715436 2.084126 2.494602 0.000000 2.524717 6.326187 4.909762 3.409423 2.229244 3.574599 1.087585 2.969408 6.100643 7.358226 5.210908 0.000000 4.484662 6.199403 5.779351 3.434154 2.165505 4.429198 2.724887 1.102364 6.508192 8.000393 6.473016 2.685763 0.000000 4.698839 5.067232 5.167801 2.803875 2.154153 4.009499 3.290574 1.104697 5.592763 7.107175 6.013529 3.726677 1.794357 0.000000 4.699638 5.064820 5.165957 2.801759 2.154063 4.008249 3.292099 1.104671 5.590467 7.104661 6.011833 3.729227 1.794424 1.778575 0.000000 5.240121 3.182674 2.743942 4.970303 6.246240 4.089615 6.502698 7.443128 2.189204 1.106052 2.535549 7.517312 8.358339 7.450318 7.658846 0.000000 6.167915 2.582295 3.376435 5.208465 6.604399 4.653346 7.154000 7.585778 2.150101 1.098911 3.567406 8.227945 8.605856 7.564218 7.561547 1.792674 0.000000 5.241105 3.182508 2.743954 4.969520 6.245768 4.089537 6.502887 7.442288 2.189193 1.106049 2.535849 7.517619 8.357172 7.660530 7.447056 1.792380 1.792678 0.000000 2.0676626 0.6988057 0.5257802 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3020 LenP2D= 10332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.288247894998 -814.816974777648 0.471273117350 -815.341122772082 -0.524147994434 -815.586793426873 -0.245670654791 -815.588814338884 -0.002020912011 -815.598548165626 -0.009733826742 -815.599450306007 -0.000902140381 -815.599560962008 -0.000110656001 -815.599565397845 -0.000004435837 -815.599566367767 -0.000000969922 -815.599649837105 -0.000083469338 -815.599649855304 -0.000000018199 -815.599649866230 -0.000000010925 -815.599649941421 -0.000000075191 -815.599649951884 -0.000000010463 -815.599649952131 -0.000000000247 -815.599649952152 -0.000000000022 -815.599649952171 -0.000000000018 -815.599649952 18 8.131218923253e+02 -3.088313626655e+03 8.755619641903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35142161e-01 1.44491449e+00 -4.79752704e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011086296 0.044768851 -0.000091575 -0.014010909 -0.074019217 -0.000019491 0.003409799 -0.004642066 0.000015627 -0.002915193 -0.004525957 0.000001571 0.016810550 -0.015241270 0.000057773 -0.004917330 -0.007585385 0.000008605 -0.009341671 -0.005360592 0.000015179 -0.006673147 -0.013334473 0.000017411 0.001651665 0.070697725 -0.000001329 0.019859235 -0.001805570 0.000025821 0.001786198 -0.002914733 0.000013579 -0.007776106 0.003713594 -0.000002608 -0.003350097 0.002297019 -0.000003229 0.000559253 0.000205432 -0.001378258 0.000577547 0.000245068 0.001357587 -0.001717465 0.003896379 -0.003657554 -0.003315620 -0.000282223 -0.000004928 -0.001723004 0.003887417 0.003645817 0.074019217 0.016317943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.608654158104 -815.608682344999 -0.000028186895 -815.608673689208 0.000008655791 -815.608707500041 -0.000033810833 -815.608708795524 -0.000001295483 -815.608708903287 -0.000000107763 -815.608708952218 -0.000000048931 -815.608708953420 -0.000000001202 -815.608708953979 -0.000000000560 -815.608708954006 -0.000000000027 -815.608708953996 0.000000000010 -815.608708954 11 8.126331601136e+02 -3.072005565670e+03 8.676944699592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123911 -18.750893 -14.063416 -14.005234 -10.022101 -10.007032 -9.949141 -9.931698 -9.915636 -9.895883 -7.725238 -5.747054 -5.743079 -5.736416 -0.966754 -0.908840 -0.860005 -0.734190 -0.713949 -0.684609 -0.620867 -0.574974 -0.559255 -0.495356 -0.467143 -0.436213 -0.421462 -0.403254 -0.391366 -0.379776 -0.368573 -0.362667 -0.354804 -0.348042 -0.326513 -0.323504 -0.277746 -0.250079 -0.237813 -0.206259 -0.198052 -0.069608 -0.035618 -0.022670 0.021645 0.028399 0.049242 0.093732 0.109840 0.125279 0.130626 0.142518 0.144742 0.162792 0.168443 0.177244 0.188235 0.197955 0.227348 0.239477 0.249206 0.250373 0.260784 0.270100 0.273514 0.303839 0.310695 0.320748 0.332942 0.357179 0.366355 0.367922 0.404793 0.418506 0.426201 0.448589 0.453509 0.490582 0.510901 0.540751 0.547052 0.562511 0.572684 0.598467 0.621886 0.627537 0.658541 0.667918 0.747175 0.763448 0.805588 0.809602 0.836050 0.851178 0.873476 0.919123 0.945217 0.961771 1.033478 1.038924 1.064996 1.072339 1.093802 1.097322 1.215223 1.232480 1.256156 1.347549 1.431110 1.642421 5.081078 5.106073 5.187811 7.384190 22.361731 22.400914 22.432020 22.595944 22.609069 22.662873 31.448543 31.522839 41.526628 191.635829 121.096030 29.117105 22.044948 22.045554 15.959076 15.956548 15.957281 15.954700 15.954898 15.955985 18.392295 17.454711 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80.070047 105.846987 495.218390 8.126331601136D+02 PT300.800S 2018-03-24T06:57:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.260590 -0.142430 -0.366541 0.003795 0.409418 -0.186942 -0.698639 -0.767839 0.225913 -0.824560 0.324436 0.292524 0.220180 0.245963 0.246040 0.244969 0.268111 0.245012 0.00000 -10.00703 -9.94914 -9.93170 -9.91564 -9.89588 -7.72524 -5.74705 -5.74308 -5.73642 -0.96675 -0.90884 -0.86000 -0.73419 -0.71395 -0.68461 -0.62087 -0.57497 -0.55925 -0.49536 -0.46714 -0.43621 -0.42146 -0.40325 -0.39137 -0.37978 -0.36857 -0.36267 -0.35480 -0.34804 -0.32651 -0.32350 -0.27775 -0.25008 -0.23781 -0.20626 -0.19805 -0.06961 -0.03562 -0.02267 0.02165 0.02840 0.04924 0.09373 0.10984 0.12528 0.13063 0.14252 0.14474 0.16279 0.16844 0.17724 0.18824 0.19796 0.22735 0.23948 0.24921 0.25037 0.26078 0.27010 0.27351 0.30384 0.31069 0.32075 0.33294 0.35718 0.36635 0.36792 0.40479 0.41851 0.42620 0.44859 0.45351 0.49058 0.51090 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74107 1.22731 0.97816 1.00748 1.09096 0.83548 1.79071 1.79712 1.80722 0.21161 0.21053 0.20971 0.60498 0.68882 0.80857 0.34806 0.53772 0.88548 1.13256 0.85913 0.98154 0.85413 1.32978 1.04832 0.98905 0.42014 0.20940 0.36148 1.15916 0.83114 0.82762 0.71792 0.95557 0.99174 1.17285 0.07766 0.13053 0.47659 1.15974 0.83034 0.88720 0.74077 0.95357 1.08029 0.89975 -0.00751 0.15839 0.28122 1.17447 0.81418 0.77499 0.27676 0.83298 0.91444 0.80164 -0.12350 -0.08583 0.20874 1.17448 0.81421 0.77147 0.44572 0.84872 0.84811 0.83651 -0.00071 0.19419 0.23939 1.17440 0.81415 0.74699 0.67361 0.89228 0.85835 0.85768 0.24928 0.08367 0.32157 1.17419 0.81433 0.72608 0.71694 0.90800 0.88980 0.93794 0.18313 0.17466 0.22788 1.17460 0.81419 0.79546 0.24403 0.88180 0.84805 0.73090 0.09106 0.04620 0.16025 1.17419 0.81430 0.72470 0.72814 0.87518 0.93813 0.92600 0.16755 0.25264 0.20070 0.49446 0.17868 0.50637 0.21622 0.50994 0.27053 0.50585 0.24891 0.50585 0.24887 0.50469 0.25611 0.50468 0.22311 0.50469 0.25608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.219007 -0.185528 -0.340766 0.016245 0.411142 -0.172087 -0.671980 -0.752935 0.213462 -0.801531 0.326860 0.277410 0.219536 0.245246 0.245283 0.239195 0.272212 0.239231 0.00000 1.21698507e-01 1.46985528e+00 -4.66604050e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3093 3.7360 -0.0012 3.7488 -49.8407 -69.1387 -67.9393 10.1198 -0.0019 -0.0035 12.4655 -6.8325 -5.6330 10.1198 -0.0019 -0.0035 29.2092 -39.8870 0.2250 1.0530 -0.0672 0.0571 14.7242 -19.1734 0.0687 0.0019 -1772.5825 -714.9043 -85.3365 29.6340 -0.0032 57.5630 0.4238 -0.0288 0.4656 -439.1443 -357.6632 -131.8760 0.0859 0.0179 16.7546 0 -815.608709 6.545E-9 3.611E-4 9.2678227,-5.0797929,-4.1880297,7.5237953,-0.001386,-0.0025991 C01[X(C6H8N2O1S1)] 0.1216985 1.4698553 -0.0004666 @ -0.000544976 0.000030834 0.000009247 0.000253292 0.000761139 -0.000011945 0.000514179 0.000236261 -0.000009189 -0.000309332 0.001169494 -0.000002149 0.000006299 -0.000044637 0.000001580 0.000752637 -0.001649961 -0.000006129 -0.000146264 -0.000321209 -0.000002806 0.000010337 0.000329718 0.000000311 -0.000310810 -0.000386392 0.000030482 -0.000553209 0.000025249 -0.000010814 -0.000248025 0.000063753 -0.000000474 0.000206747 0.000166184 -0.000002024 0.000027558 -0.000074506 -0.000002256 -0.000022037 -0.000060286 0.000045738 -0.000030056 -0.000059255 -0.000040769 0.000157971 -0.000062409 0.000091567 0.000080597 -0.000059615 0.000000102 0.000155094 -0.000064363 -0.000090472 148.142 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000280907 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.142 0 1 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20737.inp" -scrdir="/scratch/" chk=000280907-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001645 0.000360 0.009610 0.003441 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.122713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.0691999897 124 284 124 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.829839 0.000000 2.805810 2.362919 0.000000 2.693132 2.981179 2.437103 0.000000 2.652496 4.378286 3.624324 1.410819 0.000000 1.870924 2.982468 1.397379 1.313170 2.263787 0.000000 1.802474 5.244518 3.864018 2.362735 1.385056 2.503947 0.000000 4.125883 5.133901 4.928842 2.506794 1.505390 3.653669 2.577506 0.000000 4.192758 1.252497 1.422778 3.083338 4.465061 2.534350 5.020157 5.523625 0.000000 5.178858 2.461854 2.449515 4.566270 5.912514 3.809544 6.305355 7.037780 1.531063 0.000000 2.811609 3.230947 1.022415 3.296538 4.310807 2.062453 4.251939 5.715436 2.084126 2.494603 0.000000 2.524717 6.326187 4.909763 3.409423 2.229244 3.574600 1.087585 2.969408 6.100643 7.358227 5.210908 0.000000 4.484662 6.199402 5.779351 3.434153 2.165506 4.429199 2.724887 1.102364 6.508192 8.000393 6.473016 2.685764 0.000000 4.698840 5.067232 5.167801 2.803875 2.154153 4.009500 3.290574 1.104697 5.592764 7.107175 6.013529 3.726677 1.794357 0.000000 4.699638 5.064820 5.165958 2.801758 2.154063 4.008249 3.292099 1.104671 5.590467 7.104661 6.011833 3.729227 1.794424 1.778575 0.000000 5.240121 3.182674 2.743941 4.970304 6.246239 4.089615 6.502697 7.443128 2.189204 1.106051 2.535549 7.517312 8.358338 7.450318 7.658845 0.000000 6.167915 2.582295 3.376434 5.208465 6.604398 4.653345 7.153999 7.585778 2.150100 1.098911 3.567406 8.227945 8.605855 7.564218 7.561547 1.792674 0.000000 5.241105 3.182508 2.743954 4.969521 6.245768 4.089536 6.502886 7.442288 2.189193 1.106050 2.535849 7.517619 8.357171 7.660530 7.447055 1.792380 1.792678 0.000000 C6H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18SO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.0676622 0.6988056 0.5257801 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16164 LenC2= 3020 LenP2D= 10332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.293042278309 -814.669042446445 0.623999831863 -815.275441954420 -0.606399507975 -815.596393340446 -0.320951386025 -815.597912725098 -0.001519384652 -815.607346376886 -0.009433651788 -815.608387361566 -0.001040984680 -815.608593937232 -0.000206575666 -815.608632373769 -0.000038436537 -815.608639817795 -0.000007444026 -815.608641170380 -0.000001352586 -815.608719080862 -0.000077910482 -815.608719127531 -0.000000046668 -815.608719034408 0.000000093123 -815.608719187943 -0.000000153535 -815.608719194716 -0.000000006774 -815.608719194917 -0.000000000201 -815.608719194960 -0.000000000043 -815.608719194955 0.000000000005 -815.608719194962 -0.000000000006 -815.608719195 20 8.126331473785e+02 -3.072005524303e+03 8.676944577402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31060908. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 2.76D+02 1.30D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 1.39D+02 2.58D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 7.56D-01 1.28D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 9.77D-04 4.16D-03. 38 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.07D-07 3.64D-05. 8 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 1.64D-11 5.08D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 1.89D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.668 -2.773 110.696 -0.008 -0.001 48.722 240.189 -26.579 266.531 -0.017 -0.002 73.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.300S 2018-03-24T06:59:07.000+01:00 -88.12391 -18.75089 -14.06342 -14.00523 -10.02210 -10.00703 -9.94914 -9.93170 -9.91564 -9.89588 -7.72524 -5.74705 -5.74308 -5.73642 -0.96675 -0.90884 -0.86000 -0.73419 -0.71395 -0.68461 -0.62087 -0.57497 -0.55925 -0.49536 -0.46714 -0.43621 -0.42146 -0.40325 -0.39137 -0.37978 -0.36857 -0.36267 -0.35480 -0.34804 -0.32651 -0.32350 -0.27775 -0.25008 -0.23781 -0.20626 -0.19805 -0.06961 -0.03562 -0.02267 0.02165 0.02840 0.04924 0.09373 0.10984 0.12528 0.13063 0.14252 0.14474 0.16279 0.16844 0.17725 0.18824 0.19796 0.22735 0.23948 0.24921 0.25038 0.26079 0.27010 0.27352 0.30384 0.31070 0.32075 0.33296 0.35718 0.36635 0.36792 0.40480 0.41851 0.42620 0.44859 0.45351 0.49058 0.51090 0.54075 0.54706 0.56252 0.57268 0.59846 0.62190 0.62754 0.65854 0.66791 0.74717 0.76344 0.80559 0.80961 0.83604 0.85118 0.87348 0.91912 0.94521 0.96177 1.03348 1.03892 1.06500 1.07234 1.09380 1.09732 1.21522 1.23248 1.25616 1.34755 1.43111 1.64243 5.08108 5.10607 5.18781 7.38420 22.36173 22.40091 22.43202 22.59595 22.60907 22.66287 31.44854 31.52284 41.52663 191.63583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.218990 -0.185540 -0.340793 0.016229 0.411159 -0.172059 -0.671991 -0.752939 0.213501 -0.801551 0.326867 0.277412 0.219533 0.245247 0.245284 0.239202 0.272214 0.239237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N C C C C C C 0.218990 -0.185540 -0.013926 0.016229 0.411159 -0.172059 -0.394579 -0.042875 0.213501 -0.050898 0.00000 -8.20022604e-02 -1.47258813e+00 1.42439452e-03 1.42668206e+02 -2.77347820e+00 1.10695724e+02 -8.43896109e-03 -1.37873573e-03 4.87217063e+01 -48.8205 -3.0136 -0.0012 -0.0006 0.0018 7.8214 10.4578 18.5701 84.3213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.8000 11.1456 84.3212 116.2174 140.4123 214.9113 262.9393 272.9095 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